CAS RN: 218600-50-1
Olean-9(11)-en-28-oic acid, 3,12-dioxo-, methyl ester (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250928 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS218600-50-1
- Purity/Analytical Methods: >99.0%
218600-50-1 / methyl (4aS,6aR,6bS,12aS,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
Basic Information
CAS
218600-50-1
Multi CAS
No
Molecular Formula
C31H46O4
Molecular Weight
482.700000
Exact Mass
482.339610
SMILES
C[C@@]12CC[C@]3(CCC(C[C@@H]3[C@H]1C(=O)C=C4[C@]2(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)OC
InChI
InChI=1S/C31H46O4/c1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h17,19,21,24H,9-16,18H2,1-8H3/t19-,21?,24+,28+,29-,30-,31+/m1/s1
InChIKey
ZSKIWSWEZHHVGY-MDLXRGQPSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.84
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
136.45
TPSA
60.44
LogP / Solubility
WLOGP
6.71
MLOGP
5.94
XLogP3
6.6
Consensus LogP
6.42
Log S (ESOL)
-6.99
Class (ESOL)
Insoluble
Log S (Ali)
-8.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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